Entering Link 1 = C:\G09W\l1.exe PID= 4028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\dl2310\3rdyearlab\{anti26_31Gd}.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ anti2_6-31Gd ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.3251 -0.50144 -1.83722 H 0.29001 -1.57779 -1.83591 C 0.57985 0.14199 -0.49636 H 1.49897 -0.24534 -0.06785 H 0.69752 1.21368 -0.61625 C 0.1309 0.15555 -2.96099 H 0.15847 1.22907 -3.00179 H -0.0606 -0.351 -3.88775 C -0.57985 -0.14199 0.49636 H -0.69752 -1.21368 0.61625 H -1.49897 0.24534 0.06785 C -0.3251 0.50144 1.83722 H -0.29001 1.57779 1.83591 C -0.1309 -0.15555 2.96099 H 0.0606 0.351 3.88775 H -0.15847 -1.22907 3.00179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.5089 estimate D2E/DX2 ! ! R3 R(1,6) 1.3161 estimate D2E/DX2 ! ! R4 R(3,4) 1.0856 estimate D2E/DX2 ! ! R5 R(3,5) 1.0848 estimate D2E/DX2 ! ! R6 R(3,9) 1.5528 estimate D2E/DX2 ! ! R7 R(6,7) 1.0746 estimate D2E/DX2 ! ! R8 R(6,8) 1.0734 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5065 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.6797 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.8058 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.9726 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.9612 estimate D2E/DX2 ! ! A6 A(1,3,9) 111.3488 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.715 estimate D2E/DX2 ! ! A8 A(4,3,9) 108.3445 estimate D2E/DX2 ! ! A9 A(5,3,9) 109.4122 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8227 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8675 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3095 estimate D2E/DX2 ! ! A13 A(3,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(3,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(3,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 55.8156 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 174.2691 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -64.2899 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -125.2258 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -6.7722 estimate D2E/DX2 ! ! D6 D(6,1,3,9) 114.6688 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -179.9897 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -0.1899 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 1.0921 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -179.1081 estimate D2E/DX2 ! ! D11 D(1,3,9,10) 58.2398 estimate D2E/DX2 ! ! D12 D(1,3,9,11) -58.9374 estimate D2E/DX2 ! ! D13 D(1,3,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,9,10) -62.8228 estimate D2E/DX2 ! ! D15 D(4,3,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,9,12) 58.9374 estimate D2E/DX2 ! ! D17 D(5,3,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,9,11) 62.8228 estimate D2E/DX2 ! ! D19 D(5,3,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(3,9,12,13) 64.2899 estimate D2E/DX2 ! ! D21 D(3,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2691 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2258 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.1081 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -1.0921 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1899 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325098 -0.501441 -1.837222 2 1 0 0.290011 -1.577792 -1.835910 3 6 0 0.579847 0.141994 -0.496361 4 1 0 1.498970 -0.245342 -0.067848 5 1 0 0.697521 1.213677 -0.616247 6 6 0 0.130897 0.155549 -2.960989 7 1 0 0.158475 1.229066 -3.001795 8 1 0 -0.060600 -0.351003 -3.887746 9 6 0 -0.579847 -0.141994 0.496361 10 1 0 -0.697521 -1.213677 0.616247 11 1 0 -1.498970 0.245342 0.067848 12 6 0 -0.325098 0.501441 1.837222 13 1 0 -0.290011 1.577792 1.835910 14 6 0 -0.130897 -0.155549 2.960989 15 1 0 0.060600 0.351003 3.887746 16 1 0 -0.158475 -1.229066 3.001795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.508912 2.199104 0.000000 4 H 2.138749 2.522508 1.085559 0.000000 5 H 2.138014 3.073424 1.084770 1.752655 0.000000 6 C 1.316131 2.072581 2.505221 3.225307 2.634105 7 H 2.092521 3.042210 2.763418 3.546668 2.445740 8 H 2.091900 2.416189 3.486361 4.127354 3.704818 9 C 2.528584 2.873614 1.552751 2.156501 2.169656 10 H 2.751825 2.668497 2.169656 2.496043 3.058959 11 H 2.741204 3.185681 2.156501 3.040860 2.496043 12 C 3.863944 4.265380 2.528584 2.741204 2.751825 13 H 4.265380 4.876105 2.873614 3.185681 2.668497 14 C 4.832225 5.020974 3.542168 3.440695 3.918887 15 H 5.794125 6.044264 4.419694 4.251031 4.629885 16 H 4.917252 4.870948 3.829101 3.624575 4.448590 6 7 8 9 10 6 C 0.000000 7 H 1.074646 0.000000 8 H 1.073380 1.824698 0.000000 9 C 3.542168 3.829101 4.419694 0.000000 10 H 3.918887 4.448590 4.629885 1.084770 0.000000 11 H 3.440695 3.624575 4.251031 1.085559 1.752655 12 C 4.832225 4.917252 5.794125 1.508912 2.138014 13 H 5.020974 4.870948 6.044264 2.199104 3.073424 14 C 5.935919 6.128269 6.851884 2.505221 2.634105 15 H 6.851884 6.945959 7.808059 3.486361 3.704818 16 H 6.128269 6.495072 6.945959 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 4.127354 2.091900 2.416189 1.073380 0.000000 16 H 3.546668 2.092521 3.042210 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325098 -0.501441 -1.837222 2 1 0 0.290011 -1.577792 -1.835910 3 6 0 0.579847 0.141994 -0.496361 4 1 0 1.498970 -0.245342 -0.067848 5 1 0 0.697521 1.213677 -0.616247 6 6 0 0.130897 0.155549 -2.960989 7 1 0 0.158475 1.229066 -3.001795 8 1 0 -0.060600 -0.351003 -3.887746 9 6 0 -0.579847 -0.141994 0.496361 10 1 0 -0.697521 -1.213677 0.616247 11 1 0 -1.498970 0.245342 0.067848 12 6 0 -0.325098 0.501441 1.837222 13 1 0 -0.290011 1.577792 1.835910 14 6 0 -0.130897 -0.155549 2.960989 15 1 0 0.060600 0.351003 3.887746 16 1 0 -0.158475 -1.229066 3.001795 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053250 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976920513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609570781 A.U. after 13 cycles Convg = 0.3678D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81017 -0.77126 -0.71180 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24780 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16312 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53036 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58119 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75212 0.76897 0.79559 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94558 0.96766 0.97902 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18441 1.19748 1.31240 1.32492 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25220 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11924 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758380 0.368937 0.389228 -0.031335 -0.037345 0.696096 2 H 0.368937 0.610584 -0.057386 -0.002379 0.005550 -0.049092 3 C 0.389228 -0.057386 5.051588 0.364685 0.369324 -0.032582 4 H -0.031335 -0.002379 0.364685 0.592134 -0.035779 0.001488 5 H -0.037345 0.005550 0.369324 -0.035779 0.594863 -0.007220 6 C 0.696096 -0.049092 -0.032582 0.001488 -0.007220 4.993755 7 H -0.035491 0.006652 -0.013614 0.000174 0.007242 0.370518 8 H -0.024941 -0.008986 0.005339 -0.000224 0.000047 0.366700 9 C -0.043168 -0.001888 0.355116 -0.043133 -0.038302 -0.002432 10 H -0.002163 0.003953 -0.038302 -0.004714 0.005537 0.000078 11 H 0.000361 -0.000183 -0.043133 0.006385 -0.004714 0.002030 12 C 0.004245 0.000007 -0.043168 0.000361 -0.002163 -0.000024 13 H 0.000007 0.000006 -0.001888 -0.000183 0.003953 0.000001 14 C -0.000024 0.000001 -0.002432 0.002030 0.000078 -0.000002 15 H 0.000002 0.000000 -0.000113 -0.000066 0.000005 0.000000 16 H -0.000013 0.000000 0.000234 0.000100 0.000025 0.000000 7 8 9 10 11 12 1 C -0.035491 -0.024941 -0.043168 -0.002163 0.000361 0.004245 2 H 0.006652 -0.008986 -0.001888 0.003953 -0.000183 0.000007 3 C -0.013614 0.005339 0.355116 -0.038302 -0.043133 -0.043168 4 H 0.000174 -0.000224 -0.043133 -0.004714 0.006385 0.000361 5 H 0.007242 0.000047 -0.038302 0.005537 -0.004714 -0.002163 6 C 0.370518 0.366700 -0.002432 0.000078 0.002030 -0.000024 7 H 0.575949 -0.045748 0.000234 0.000025 0.000100 -0.000013 8 H -0.045748 0.570548 -0.000113 0.000005 -0.000066 0.000002 9 C 0.000234 -0.000113 5.051588 0.369324 0.364685 0.389228 10 H 0.000025 0.000005 0.369324 0.594863 -0.035779 -0.037345 11 H 0.000100 -0.000066 0.364685 -0.035779 0.592134 -0.031335 12 C -0.000013 0.000002 0.389228 -0.037345 -0.031335 4.758380 13 H 0.000000 0.000000 -0.057386 0.005550 -0.002379 0.368937 14 C 0.000000 0.000000 -0.032582 -0.007220 0.001488 0.696096 15 H 0.000000 0.000000 0.005339 0.000047 -0.000224 -0.024941 16 H 0.000000 0.000000 -0.013614 0.007242 0.000174 -0.035491 13 14 15 16 1 C 0.000007 -0.000024 0.000002 -0.000013 2 H 0.000006 0.000001 0.000000 0.000000 3 C -0.001888 -0.002432 -0.000113 0.000234 4 H -0.000183 0.002030 -0.000066 0.000100 5 H 0.003953 0.000078 0.000005 0.000025 6 C 0.000001 -0.000002 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.057386 -0.032582 0.005339 -0.013614 10 H 0.005550 -0.007220 0.000047 0.007242 11 H -0.002379 0.001488 -0.000224 0.000174 12 C 0.368937 0.696096 -0.024941 -0.035491 13 H 0.610584 -0.049092 -0.008986 0.006652 14 C -0.049092 4.993755 0.366700 0.370518 15 H -0.008986 0.366700 0.570548 -0.045748 16 H 0.006652 0.370518 -0.045748 0.575949 Mulliken atomic charges: 1 1 C -0.042777 2 H 0.124225 3 C -0.302895 4 H 0.150457 5 H 0.138899 6 C -0.339313 7 H 0.133970 8 H 0.137435 9 C -0.302895 10 H 0.138899 11 H 0.150457 12 C -0.042777 13 H 0.124225 14 C -0.339313 15 H 0.137435 16 H 0.133970 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081447 3 C -0.013540 6 C -0.067907 9 C -0.013540 12 C 0.081447 14 C -0.067907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5488 YY= -35.6134 ZZ= -38.2311 XY= -0.0985 XZ= 1.0176 YZ= 0.0109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4177 YY= 2.5177 ZZ= -0.1000 XY= -0.0985 XZ= 1.0176 YZ= 0.0109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5863 YYYY= -99.3089 ZZZZ= -998.4130 XXXY= -0.3879 XXXZ= 49.8244 YYYX= 0.8312 YYYZ= -11.1773 ZZZX= 61.9422 ZZZY= -4.5116 XXYY= -34.4895 XXZZ= -213.1833 YYZZ= -181.1299 XXYZ= -4.3815 YYXZ= 13.9007 ZZXY= 2.2547 N-N= 2.130976920513D+02 E-N=-9.683959157454D+02 KE= 2.325013649898D+02 Symmetry AG KE= 1.178148888287D+02 Symmetry AU KE= 1.146864761611D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005445847 0.001789374 0.019560669 2 1 -0.000588837 -0.010235594 -0.000243653 3 6 -0.012379425 -0.008245905 -0.004564297 4 1 0.007399738 -0.002248413 0.003573141 5 1 0.001712122 0.008050218 -0.001014690 6 6 -0.001819140 0.004586286 -0.010692183 7 1 0.000339592 0.010011116 -0.000324765 8 1 -0.001875968 -0.004541276 -0.008766686 9 6 0.012379425 0.008245905 0.004564297 10 1 -0.001712122 -0.008050218 0.001014690 11 1 -0.007399738 0.002248413 -0.003573141 12 6 -0.005445847 -0.001789374 -0.019560669 13 1 0.000588837 0.010235594 0.000243653 14 6 0.001819140 -0.004586286 0.010692183 15 1 0.001875968 0.004541276 0.008766686 16 1 -0.000339592 -0.010011116 0.000324765 ------------------------------------------------------------------- Cartesian Forces: Max 0.019560669 RMS 0.007200065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022406698 RMS 0.005334835 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27048994D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02369027 RMS(Int)= 0.00008884 Iteration 2 RMS(Cart)= 0.00009150 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001711 ClnCor: largest displacement from symmetrization is 2.07D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R2 2.85143 -0.00052 0.00000 -0.00163 -0.00163 2.84980 R3 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R4 2.05141 0.00848 0.00000 0.02371 0.02371 2.07512 R5 2.04992 0.00825 0.00000 0.02301 0.02301 2.07292 R6 2.93427 0.00010 0.00000 0.00035 0.00035 2.93462 R7 2.03079 0.01002 0.00000 0.02703 0.02703 2.05781 R8 2.02840 0.01005 0.00000 0.02699 0.02699 2.05538 R9 2.04992 0.00825 0.00000 0.02301 0.02301 2.07292 R10 2.05141 0.00848 0.00000 0.02371 0.02371 2.07512 R11 2.85143 -0.00052 0.00000 -0.00163 -0.00163 2.84980 R12 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R13 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05538 R15 2.03079 0.01002 0.00000 0.02703 0.02703 2.05781 A1 2.01597 -0.00048 0.00000 -0.00166 -0.00166 2.01431 A2 2.08880 -0.00108 0.00000 -0.00535 -0.00535 2.08346 A3 2.17827 0.00156 0.00000 0.00696 0.00696 2.18523 A4 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A5 1.91918 -0.00120 0.00000 -0.00431 -0.00438 1.91481 A6 1.94340 0.00305 0.00000 0.01638 0.01634 1.95975 A7 1.87998 -0.00007 0.00000 -0.00972 -0.00974 1.87024 A8 1.89097 -0.00106 0.00000 -0.00485 -0.00487 1.88610 A9 1.90960 -0.00025 0.00000 0.00223 0.00221 1.91181 A10 2.12621 -0.00025 0.00000 -0.00150 -0.00150 2.12470 A11 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A12 2.02998 -0.00010 0.00000 -0.00063 -0.00063 2.02935 A13 1.90960 -0.00025 0.00000 0.00223 0.00221 1.91181 A14 1.89097 -0.00106 0.00000 -0.00485 -0.00487 1.88610 A15 1.94340 0.00305 0.00000 0.01638 0.01634 1.95975 A16 1.87998 -0.00007 0.00000 -0.00972 -0.00974 1.87024 A17 1.91918 -0.00120 0.00000 -0.00431 -0.00438 1.91481 A18 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A19 2.01597 -0.00048 0.00000 -0.00166 -0.00166 2.01431 A20 2.17827 0.00156 0.00000 0.00696 0.00696 2.18523 A21 2.08880 -0.00108 0.00000 -0.00535 -0.00535 2.08346 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12621 -0.00025 0.00000 -0.00150 -0.00150 2.12470 A24 2.02998 -0.00010 0.00000 -0.00063 -0.00063 2.02935 D1 0.97417 0.00063 0.00000 0.01888 0.01889 0.99305 D2 3.04157 -0.00053 0.00000 0.00397 0.00399 3.04556 D3 -1.12207 0.00036 0.00000 0.01475 0.01474 -1.10733 D4 -2.18560 0.00057 0.00000 0.01596 0.01596 -2.16964 D5 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D6 2.00135 0.00029 0.00000 0.01183 0.01181 2.01316 D7 -3.14141 0.00003 0.00000 0.00023 0.00024 -3.14118 D8 -0.00331 0.00004 0.00000 0.00032 0.00032 -0.00299 D9 0.01906 0.00009 0.00000 0.00323 0.00323 0.02229 D10 -3.12603 0.00010 0.00000 0.00331 0.00331 -3.12271 D11 1.01648 -0.00032 0.00000 -0.00684 -0.00688 1.00959 D12 -1.02865 0.00051 0.00000 0.00629 0.00627 -1.02238 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09646 -0.00083 0.00000 -0.01314 -0.01315 -1.10961 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02865 -0.00051 0.00000 -0.00629 -0.00627 1.02238 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09646 0.00083 0.00000 0.01314 0.01315 1.10961 D19 -1.01648 0.00032 0.00000 0.00684 0.00688 -1.00959 D20 1.12207 -0.00036 0.00000 -0.01475 -0.01474 1.10733 D21 -2.00135 -0.00029 0.00000 -0.01183 -0.01181 -2.01316 D22 -3.04157 0.00053 0.00000 -0.00397 -0.00399 -3.04556 D23 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D24 -0.97417 -0.00063 0.00000 -0.01888 -0.01889 -0.99305 D25 2.18560 -0.00057 0.00000 -0.01596 -0.01596 2.16964 D26 3.12603 -0.00010 0.00000 -0.00331 -0.00331 3.12271 D27 -0.01906 -0.00009 0.00000 -0.00323 -0.00323 -0.02229 D28 0.00331 -0.00004 0.00000 -0.00032 -0.00032 0.00299 D29 3.14141 -0.00003 0.00000 -0.00023 -0.00024 3.14118 Item Value Threshold Converged? Maximum Force 0.022407 0.000450 NO RMS Force 0.005335 0.000300 NO Maximum Displacement 0.078022 0.001800 NO RMS Displacement 0.023655 0.001200 NO Predicted change in Energy=-2.162461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324651 -0.499904 -1.846593 2 1 0 0.283800 -1.590803 -1.844204 3 6 0 0.573109 0.141313 -0.504459 4 1 0 1.507904 -0.241526 -0.073841 5 1 0 0.693790 1.224508 -0.628606 6 6 0 0.135007 0.159893 -2.991380 7 1 0 0.167833 1.247349 -3.037967 8 1 0 -0.057523 -0.356581 -3.929034 9 6 0 -0.573109 -0.141313 0.504459 10 1 0 -0.693790 -1.224508 0.628606 11 1 0 -1.507904 0.241526 0.073841 12 6 0 -0.324651 0.499904 1.846593 13 1 0 -0.283800 1.590803 1.844204 14 6 0 -0.135007 -0.159893 2.991380 15 1 0 0.057523 0.356581 3.929034 16 1 0 -0.167833 -1.247349 3.037967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091666 0.000000 3 C 1.508051 2.208810 0.000000 4 H 2.146974 2.540307 1.098107 0.000000 5 H 2.143211 3.093823 1.096944 1.766296 0.000000 6 C 1.334853 2.098354 2.525284 3.249310 2.651102 7 H 2.120579 3.081172 2.793963 3.577510 2.466206 8 H 2.122064 2.446696 3.517572 4.162488 3.735925 9 C 2.542048 2.889901 1.552935 2.162195 2.180445 10 H 2.772884 2.684147 2.180445 2.511402 3.082798 11 H 2.756092 3.201020 2.162195 3.057817 2.511402 12 C 3.880830 4.285236 2.542048 2.756092 2.772884 13 H 4.285236 4.903992 2.889901 3.201020 2.684147 14 C 4.871640 5.060214 3.579531 3.478707 3.963303 15 H 5.844895 6.097030 4.468559 4.299342 4.682971 16 H 4.965898 4.915030 3.876359 3.674659 4.505134 6 7 8 9 10 6 C 0.000000 7 H 1.088948 0.000000 8 H 1.087661 1.848614 0.000000 9 C 3.579531 3.876359 4.468559 0.000000 10 H 3.963303 4.505134 4.682971 1.096944 0.000000 11 H 3.478707 3.674659 4.299342 1.098107 1.766296 12 C 4.871640 4.965898 5.844895 1.508051 2.143211 13 H 5.060214 4.915030 6.097030 2.208810 3.093823 14 C 5.997382 6.198795 6.923642 2.525284 2.651102 15 H 6.923642 7.024581 7.891201 3.517572 3.735925 16 H 6.198795 6.576713 7.024581 2.793963 2.466206 11 12 13 14 15 11 H 0.000000 12 C 2.146974 0.000000 13 H 2.540307 1.091666 0.000000 14 C 3.249310 1.334853 2.098354 0.000000 15 H 4.162488 2.122064 2.446696 1.087661 0.000000 16 H 3.577510 2.120579 3.081172 1.088948 1.848614 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324651 -0.499904 -1.846593 2 1 0 0.283800 -1.590803 -1.844204 3 6 0 0.573109 0.141313 -0.504459 4 1 0 1.507904 -0.241526 -0.073841 5 1 0 0.693790 1.224508 -0.628606 6 6 0 0.135007 0.159893 -2.991380 7 1 0 0.167833 1.247349 -3.037967 8 1 0 -0.057523 -0.356581 -3.929034 9 6 0 -0.573109 -0.141313 0.504459 10 1 0 -0.693790 -1.224508 0.628606 11 1 0 -1.507904 0.241526 0.073841 12 6 0 -0.324651 0.499904 1.846593 13 1 0 -0.283800 1.590803 1.844204 14 6 0 -0.135007 -0.159893 2.991380 15 1 0 0.057523 0.356581 3.929034 16 1 0 -0.167833 -1.247349 3.037967 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8656999 1.3407764 1.3226444 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4175114792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611637156 A.U. after 11 cycles Convg = 0.5482D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310848 0.001796121 0.000937236 2 1 -0.000312710 0.000001122 -0.000698635 3 6 -0.002912118 -0.001656047 -0.001262481 4 1 0.000776858 0.000260161 0.000016090 5 1 0.000364028 0.000439024 0.000211512 6 6 0.000171339 -0.000954663 0.000591635 7 1 -0.000000594 -0.000278652 0.000355125 8 1 0.000269863 -0.000029274 0.000556989 9 6 0.002912118 0.001656047 0.001262481 10 1 -0.000364028 -0.000439024 -0.000211512 11 1 -0.000776858 -0.000260161 -0.000016090 12 6 -0.000310848 -0.001796121 -0.000937236 13 1 0.000312710 -0.000001122 0.000698635 14 6 -0.000171339 0.000954663 -0.000591635 15 1 -0.000269863 0.000029274 -0.000556989 16 1 0.000000594 0.000278652 -0.000355125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912118 RMS 0.000924744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001976482 RMS 0.000581655 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3792D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09254 Eigenvalues --- 0.12788 0.12805 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22005 0.27325 0.30862 0.31460 Eigenvalues --- 0.34862 0.35331 0.35391 0.35424 0.36369 Eigenvalues --- 0.36373 0.36649 0.36699 0.36806 0.37727 Eigenvalues --- 0.62905 0.67115 RFO step: Lambda=-9.98734650D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01805. Iteration 1 RMS(Cart)= 0.00909973 RMS(Int)= 0.00003566 Iteration 2 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 ClnCor: largest displacement from symmetrization is 1.97D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00001 -0.00050 0.00110 0.00060 2.06355 R2 2.84980 -0.00184 0.00003 -0.00582 -0.00579 2.84402 R3 2.52251 -0.00198 -0.00064 -0.00172 -0.00236 2.52015 R4 2.07512 0.00058 -0.00043 0.00252 0.00209 2.07721 R5 2.07292 0.00045 -0.00042 0.00212 0.00171 2.07463 R6 2.93462 -0.00153 -0.00001 -0.00547 -0.00548 2.92915 R7 2.05781 -0.00029 -0.00049 0.00025 -0.00024 2.05757 R8 2.05538 -0.00051 -0.00049 -0.00033 -0.00082 2.05456 R9 2.07292 0.00045 -0.00042 0.00212 0.00171 2.07463 R10 2.07512 0.00058 -0.00043 0.00252 0.00209 2.07721 R11 2.84980 -0.00184 0.00003 -0.00582 -0.00579 2.84402 R12 2.06295 0.00001 -0.00050 0.00110 0.00060 2.06355 R13 2.52251 -0.00198 -0.00064 -0.00172 -0.00236 2.52015 R14 2.05538 -0.00051 -0.00049 -0.00033 -0.00082 2.05456 R15 2.05781 -0.00029 -0.00049 0.00025 -0.00024 2.05757 A1 2.01431 0.00077 0.00003 0.00467 0.00470 2.01900 A2 2.08346 -0.00076 0.00010 -0.00487 -0.00477 2.07868 A3 2.18523 0.00000 -0.00013 0.00026 0.00014 2.18537 A4 1.91879 -0.00021 0.00001 -0.00114 -0.00113 1.91766 A5 1.91481 0.00003 0.00008 0.00119 0.00127 1.91608 A6 1.95975 0.00036 -0.00030 0.00339 0.00309 1.96283 A7 1.87024 -0.00024 0.00018 -0.00541 -0.00524 1.86501 A8 1.88610 0.00013 0.00009 0.00119 0.00128 1.88738 A9 1.91181 -0.00009 -0.00004 0.00036 0.00031 1.91212 A10 2.12470 -0.00026 0.00003 -0.00163 -0.00160 2.12310 A11 2.12913 -0.00019 -0.00004 -0.00106 -0.00110 2.12803 A12 2.02935 0.00044 0.00001 0.00268 0.00269 2.03204 A13 1.91181 -0.00009 -0.00004 0.00036 0.00031 1.91212 A14 1.88610 0.00013 0.00009 0.00119 0.00128 1.88738 A15 1.95975 0.00036 -0.00030 0.00339 0.00309 1.96283 A16 1.87024 -0.00024 0.00018 -0.00541 -0.00524 1.86501 A17 1.91481 0.00003 0.00008 0.00119 0.00127 1.91608 A18 1.91879 -0.00021 0.00001 -0.00114 -0.00113 1.91766 A19 2.01431 0.00077 0.00003 0.00467 0.00470 2.01900 A20 2.18523 0.00000 -0.00013 0.00026 0.00014 2.18537 A21 2.08346 -0.00076 0.00010 -0.00487 -0.00477 2.07868 A22 2.12913 -0.00019 -0.00004 -0.00106 -0.00110 2.12803 A23 2.12470 -0.00026 0.00003 -0.00163 -0.00160 2.12310 A24 2.02935 0.00044 0.00001 0.00268 0.00269 2.03204 D1 0.99305 0.00030 -0.00034 0.01780 0.01746 1.01051 D2 3.04556 -0.00010 -0.00007 0.01124 0.01117 3.05672 D3 -1.10733 0.00005 -0.00027 0.01484 0.01458 -1.09276 D4 -2.16964 0.00035 -0.00029 0.02109 0.02080 -2.14884 D5 -0.11714 -0.00005 -0.00002 0.01453 0.01451 -0.10263 D6 2.01316 0.00010 -0.00021 0.01813 0.01792 2.03108 D7 -3.14118 -0.00001 0.00000 0.00040 0.00039 -3.14079 D8 -0.00299 -0.00010 -0.00001 -0.00244 -0.00246 -0.00545 D9 0.02229 -0.00008 -0.00006 -0.00312 -0.00317 0.01912 D10 -3.12271 -0.00018 -0.00006 -0.00596 -0.00601 -3.12873 D11 1.00959 -0.00022 0.00012 -0.00407 -0.00394 1.00565 D12 -1.02238 0.00005 -0.00011 0.00153 0.00141 -1.02097 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10961 -0.00027 0.00024 -0.00559 -0.00536 -1.11497 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02238 -0.00005 0.00011 -0.00153 -0.00141 1.02097 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10961 0.00027 -0.00024 0.00559 0.00536 1.11497 D19 -1.00959 0.00022 -0.00012 0.00407 0.00394 -1.00565 D20 1.10733 -0.00005 0.00027 -0.01484 -0.01458 1.09276 D21 -2.01316 -0.00010 0.00021 -0.01813 -0.01792 -2.03108 D22 -3.04556 0.00010 0.00007 -0.01124 -0.01117 -3.05672 D23 0.11714 0.00005 0.00002 -0.01453 -0.01451 0.10263 D24 -0.99305 -0.00030 0.00034 -0.01780 -0.01746 -1.01051 D25 2.16964 -0.00035 0.00029 -0.02109 -0.02080 2.14884 D26 3.12271 0.00018 0.00006 0.00596 0.00601 3.12873 D27 -0.02229 0.00008 0.00006 0.00312 0.00317 -0.01912 D28 0.00299 0.00010 0.00001 0.00244 0.00246 0.00545 D29 3.14118 0.00001 0.00000 -0.00040 -0.00039 3.14079 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025746 0.001800 NO RMS Displacement 0.009101 0.001200 NO Predicted change in Energy=-5.154123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318124 -0.497651 -1.846098 2 1 0 0.270176 -1.588579 -1.846312 3 6 0 0.567547 0.143942 -0.507764 4 1 0 1.509644 -0.231035 -0.083369 5 1 0 0.683566 1.228605 -0.631519 6 6 0 0.137874 0.159697 -2.992357 7 1 0 0.177705 1.246753 -3.039845 8 1 0 -0.050683 -0.358983 -3.929098 9 6 0 -0.567547 -0.143942 0.507764 10 1 0 -0.683566 -1.228605 0.631519 11 1 0 -1.509644 0.231035 0.083369 12 6 0 -0.318124 0.497651 1.846098 13 1 0 -0.270176 1.588579 1.846312 14 6 0 -0.137874 -0.159697 2.992357 15 1 0 0.050683 0.358983 3.929098 16 1 0 -0.177705 -1.246753 3.039845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091982 0.000000 3 C 1.504989 2.209473 0.000000 4 H 2.144299 2.546993 1.099211 0.000000 5 H 2.142128 3.095665 1.097848 1.764489 0.000000 6 C 1.333606 2.094611 2.521521 3.239851 2.648377 7 H 2.118417 3.077691 2.789194 3.563519 2.460947 8 H 2.119938 2.439848 3.512929 4.152183 3.732772 9 C 2.539723 2.886249 1.550037 2.161423 2.178793 10 H 2.770608 2.679338 2.178793 2.513242 3.082564 11 H 2.755824 3.194124 2.161423 3.058989 2.513242 12 C 3.876565 4.281629 2.539723 2.755824 2.770608 13 H 4.281629 4.901203 2.886249 3.194124 2.679338 14 C 4.871632 5.061712 3.583388 3.489914 3.966690 15 H 5.844505 6.098896 4.472040 4.310056 4.685725 16 H 4.967841 4.918534 3.882649 3.692330 4.510887 6 7 8 9 10 6 C 0.000000 7 H 1.088822 0.000000 8 H 1.087228 1.849681 0.000000 9 C 3.583388 3.882649 4.472040 0.000000 10 H 3.966690 4.510887 4.685725 1.097848 0.000000 11 H 3.489914 3.692330 4.310056 1.099211 1.764489 12 C 4.871632 4.967841 5.844505 1.504989 2.142128 13 H 5.061712 4.918534 6.098896 2.209473 3.095665 14 C 5.999572 6.202028 6.924873 2.521521 2.648377 15 H 6.924873 7.026410 7.891578 3.512929 3.732772 16 H 6.202028 6.580769 7.026410 2.789194 2.460947 11 12 13 14 15 11 H 0.000000 12 C 2.144299 0.000000 13 H 2.546993 1.091982 0.000000 14 C 3.239851 1.333606 2.094611 0.000000 15 H 4.152183 2.119938 2.439848 1.087228 0.000000 16 H 3.563519 2.118417 3.077691 1.088822 1.849681 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318124 -0.497651 -1.846098 2 1 0 0.270176 -1.588579 -1.846312 3 6 0 0.567547 0.143942 -0.507764 4 1 0 1.509644 -0.231035 -0.083369 5 1 0 0.683566 1.228605 -0.631519 6 6 0 0.137874 0.159697 -2.992357 7 1 0 0.177705 1.246753 -3.039845 8 1 0 -0.050683 -0.358983 -3.929098 9 6 0 -0.567547 -0.143942 0.507764 10 1 0 -0.683566 -1.228605 0.631519 11 1 0 -1.509644 0.231035 0.083369 12 6 0 -0.318124 0.497651 1.846098 13 1 0 -0.270176 1.588579 1.846312 14 6 0 -0.137874 -0.159697 2.992357 15 1 0 0.050683 0.358983 3.929098 16 1 0 -0.177705 -1.246753 3.039845 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0098082 1.3409327 1.3220251 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5673886941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611705508 A.U. after 9 cycles Convg = 0.9931D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168326 0.000298213 0.000290565 2 1 -0.000166095 0.000141633 -0.000132271 3 6 -0.000960984 -0.000521170 -0.000189403 4 1 0.000204140 0.000180062 -0.000032939 5 1 0.000088126 -0.000017791 0.000029725 6 6 0.000151863 -0.000070412 -0.000259583 7 1 -0.000066201 -0.000188390 0.000069194 8 1 0.000083294 0.000053245 0.000240625 9 6 0.000960984 0.000521170 0.000189403 10 1 -0.000088126 0.000017791 -0.000029725 11 1 -0.000204140 -0.000180062 0.000032939 12 6 -0.000168326 -0.000298213 -0.000290565 13 1 0.000166095 -0.000141633 0.000132271 14 6 -0.000151863 0.000070412 0.000259583 15 1 -0.000083294 -0.000053245 -0.000240625 16 1 0.000066201 0.000188390 -0.000069194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960984 RMS 0.000273077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000410726 RMS 0.000141987 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.84D-05 DEPred=-5.15D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 6.11D-02 DXNew= 5.6832D-01 1.8322D-01 Trust test= 1.33D+00 RLast= 6.11D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00467 0.00648 0.01704 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03222 0.04058 Eigenvalues --- 0.04059 0.05000 0.05405 0.09175 0.09293 Eigenvalues --- 0.12814 0.12880 0.15575 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21295 0.21947 Eigenvalues --- 0.22000 0.22039 0.27171 0.31460 0.31905 Eigenvalues --- 0.35057 0.35331 0.35424 0.35487 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36806 0.37341 Eigenvalues --- 0.62905 0.68141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.77488016D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51395 -0.51395 Iteration 1 RMS(Cart)= 0.01175328 RMS(Int)= 0.00004894 Iteration 2 RMS(Cart)= 0.00006908 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 ClnCor: largest displacement from symmetrization is 5.99D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06355 -0.00013 0.00031 -0.00044 -0.00013 2.06341 R2 2.84402 -0.00031 -0.00297 0.00058 -0.00240 2.84162 R3 2.52015 -0.00017 -0.00121 0.00087 -0.00035 2.51980 R4 2.07721 0.00010 0.00107 -0.00004 0.00104 2.07825 R5 2.07463 -0.00001 0.00088 -0.00040 0.00047 2.07511 R6 2.92915 -0.00041 -0.00281 -0.00031 -0.00312 2.92602 R7 2.05757 -0.00019 -0.00012 -0.00040 -0.00053 2.05705 R8 2.05456 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 R9 2.07463 -0.00001 0.00088 -0.00040 0.00047 2.07511 R10 2.07721 0.00010 0.00107 -0.00004 0.00104 2.07825 R11 2.84402 -0.00031 -0.00297 0.00058 -0.00240 2.84162 R12 2.06355 -0.00013 0.00031 -0.00044 -0.00013 2.06341 R13 2.52015 -0.00017 -0.00121 0.00087 -0.00035 2.51980 R14 2.05456 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 R15 2.05757 -0.00019 -0.00012 -0.00040 -0.00053 2.05705 A1 2.01900 0.00009 0.00241 -0.00066 0.00175 2.02075 A2 2.07868 -0.00024 -0.00245 -0.00045 -0.00290 2.07578 A3 2.18537 0.00016 0.00007 0.00111 0.00118 2.18655 A4 1.91766 -0.00010 -0.00058 -0.00011 -0.00070 1.91696 A5 1.91608 -0.00012 0.00065 -0.00106 -0.00042 1.91566 A6 1.96283 0.00033 0.00159 0.00214 0.00372 1.96655 A7 1.86501 -0.00006 -0.00269 -0.00133 -0.00402 1.86098 A8 1.88738 -0.00004 0.00066 -0.00018 0.00047 1.88785 A9 1.91212 -0.00003 0.00016 0.00039 0.00055 1.91267 A10 2.12310 -0.00002 -0.00082 0.00039 -0.00043 2.12267 A11 2.12803 -0.00007 -0.00056 -0.00020 -0.00076 2.12727 A12 2.03204 0.00008 0.00138 -0.00018 0.00120 2.03324 A13 1.91212 -0.00003 0.00016 0.00039 0.00055 1.91267 A14 1.88738 -0.00004 0.00066 -0.00018 0.00047 1.88785 A15 1.96283 0.00033 0.00159 0.00214 0.00372 1.96655 A16 1.86501 -0.00006 -0.00269 -0.00133 -0.00402 1.86098 A17 1.91608 -0.00012 0.00065 -0.00106 -0.00042 1.91566 A18 1.91766 -0.00010 -0.00058 -0.00011 -0.00070 1.91696 A19 2.01900 0.00009 0.00241 -0.00066 0.00175 2.02075 A20 2.18537 0.00016 0.00007 0.00111 0.00118 2.18655 A21 2.07868 -0.00024 -0.00245 -0.00045 -0.00290 2.07578 A22 2.12803 -0.00007 -0.00056 -0.00020 -0.00076 2.12727 A23 2.12310 -0.00002 -0.00082 0.00039 -0.00043 2.12267 A24 2.03204 0.00008 0.00138 -0.00018 0.00120 2.03324 D1 1.01051 0.00018 0.00897 0.01382 0.02279 1.03330 D2 3.05672 -0.00003 0.00574 0.01150 0.01724 3.07396 D3 -1.09276 0.00007 0.00749 0.01271 0.02020 -1.07255 D4 -2.14884 0.00019 0.01069 0.01402 0.02471 -2.12413 D5 -0.10263 -0.00002 0.00746 0.01170 0.01916 -0.08346 D6 2.03108 0.00009 0.00921 0.01291 0.02213 2.05320 D7 -3.14079 -0.00005 0.00020 -0.00221 -0.00201 3.14038 D8 -0.00545 -0.00002 -0.00126 0.00033 -0.00093 -0.00638 D9 0.01912 -0.00007 -0.00163 -0.00241 -0.00404 0.01508 D10 -3.12873 -0.00004 -0.00309 0.00013 -0.00296 -3.13168 D11 1.00565 -0.00006 -0.00203 -0.00038 -0.00241 1.00325 D12 -1.02097 0.00006 0.00073 0.00110 0.00183 -1.01914 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11497 -0.00011 -0.00275 -0.00148 -0.00423 -1.11920 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02097 -0.00006 -0.00073 -0.00110 -0.00183 1.01914 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11497 0.00011 0.00275 0.00148 0.00423 1.11920 D19 -1.00565 0.00006 0.00203 0.00038 0.00241 -1.00325 D20 1.09276 -0.00007 -0.00749 -0.01271 -0.02020 1.07255 D21 -2.03108 -0.00009 -0.00921 -0.01291 -0.02213 -2.05320 D22 -3.05672 0.00003 -0.00574 -0.01150 -0.01724 -3.07396 D23 0.10263 0.00002 -0.00746 -0.01170 -0.01916 0.08346 D24 -1.01051 -0.00018 -0.00897 -0.01382 -0.02279 -1.03330 D25 2.14884 -0.00019 -0.01069 -0.01402 -0.02471 2.12413 D26 3.12873 0.00004 0.00309 -0.00013 0.00296 3.13168 D27 -0.01912 0.00007 0.00163 0.00241 0.00404 -0.01508 D28 0.00545 0.00002 0.00126 -0.00033 0.00093 0.00638 D29 3.14079 0.00005 -0.00020 0.00221 0.00201 -3.14038 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031898 0.001800 NO RMS Displacement 0.011745 0.001200 NO Predicted change in Energy=-1.714365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311359 -0.494465 -1.848429 2 1 0 0.253297 -1.584831 -1.847960 3 6 0 0.561645 0.147715 -0.511967 4 1 0 1.511101 -0.217766 -0.094320 5 1 0 0.670279 1.233335 -0.636267 6 6 0 0.142956 0.160021 -2.997910 7 1 0 0.190810 1.246336 -3.048434 8 1 0 -0.044241 -0.361074 -3.933075 9 6 0 -0.561645 -0.147715 0.511967 10 1 0 -0.670279 -1.233335 0.636267 11 1 0 -1.511101 0.217766 0.094320 12 6 0 -0.311359 0.494465 1.848429 13 1 0 -0.253297 1.584831 1.847960 14 6 0 -0.142956 -0.160021 2.997910 15 1 0 0.044241 0.361074 3.933075 16 1 0 -0.190810 -1.246336 3.048434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091911 0.000000 3 C 1.503719 2.209451 0.000000 4 H 2.143092 2.554641 1.099760 0.000000 5 H 2.140900 3.095825 1.098099 1.762493 0.000000 6 C 1.333423 2.092622 2.520985 3.231931 2.647155 7 H 2.117766 3.075801 2.788934 3.551557 2.459392 8 H 2.118960 2.435943 3.511402 4.144354 3.731169 9 C 2.540441 2.880744 1.548385 2.160732 2.177929 10 H 2.771869 2.673560 2.177929 2.514668 3.082353 11 H 2.757337 3.183536 2.160732 3.059244 2.514668 12 C 3.877181 4.278505 2.540441 2.757337 2.771869 13 H 4.278505 4.895224 2.880744 3.183536 2.673560 14 C 4.879064 5.066513 3.593104 3.507296 3.976184 15 H 5.850564 6.103328 4.480137 4.325118 4.693789 16 H 4.979634 4.928132 3.896925 3.719054 4.524077 6 7 8 9 10 6 C 0.000000 7 H 1.088543 0.000000 8 H 1.086791 1.849758 0.000000 9 C 3.593104 3.896925 4.480137 0.000000 10 H 3.976184 4.524077 4.693789 1.098099 0.000000 11 H 3.507296 3.719054 4.325118 1.099760 1.762493 12 C 4.879064 4.979634 5.850564 1.503719 2.140900 13 H 5.066513 4.928132 6.103328 2.209451 3.095825 14 C 6.011159 6.216713 6.934604 2.520985 2.647155 15 H 6.934604 7.038938 7.899724 3.511402 3.731169 16 H 6.216713 6.597792 7.038938 2.788934 2.459392 11 12 13 14 15 11 H 0.000000 12 C 2.143092 0.000000 13 H 2.554641 1.091911 0.000000 14 C 3.231931 1.333423 2.092622 0.000000 15 H 4.144354 2.118960 2.435943 1.086791 0.000000 16 H 3.551557 2.117766 3.075801 1.088543 1.849758 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311359 -0.494465 -1.848429 2 1 0 0.253297 -1.584831 -1.847960 3 6 0 0.561645 0.147715 -0.511967 4 1 0 1.511101 -0.217766 -0.094320 5 1 0 0.670279 1.233335 -0.636267 6 6 0 0.142956 0.160021 -2.997910 7 1 0 0.190810 1.246336 -3.048434 8 1 0 -0.044241 -0.361074 -3.933075 9 6 0 -0.561645 -0.147715 0.511967 10 1 0 -0.670279 -1.233335 0.636267 11 1 0 -1.511101 0.217766 0.094320 12 6 0 -0.311359 0.494465 1.848429 13 1 0 -0.253297 1.584831 1.847960 14 6 0 -0.142956 -0.160021 2.997910 15 1 0 0.044241 0.361074 3.933075 16 1 0 -0.190810 -1.246336 3.048434 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1788838 1.3373560 1.3175964 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5462726765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611725601 A.U. after 9 cycles Convg = 0.7435D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134018 -0.000247444 -0.000206231 2 1 -0.000020638 0.000033531 0.000114823 3 6 0.000240570 0.000231489 0.000346399 4 1 -0.000041917 0.000002472 -0.000068962 5 1 -0.000084731 -0.000066949 -0.000027283 6 6 0.000078681 0.000149686 -0.000026672 7 1 -0.000027227 -0.000001595 -0.000053797 8 1 0.000026577 -0.000001510 -0.000036679 9 6 -0.000240570 -0.000231489 -0.000346399 10 1 0.000084731 0.000066949 0.000027283 11 1 0.000041917 -0.000002472 0.000068962 12 6 0.000134018 0.000247444 0.000206231 13 1 0.000020638 -0.000033531 -0.000114823 14 6 -0.000078681 -0.000149686 0.000026672 15 1 -0.000026577 0.000001510 0.000036679 16 1 0.000027227 0.000001595 0.000053797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346399 RMS 0.000132576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233226 RMS 0.000065132 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.01D-05 DEPred=-1.71D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.49D-02 DXNew= 5.6832D-01 2.2483D-01 Trust test= 1.17D+00 RLast= 7.49D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00320 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03225 0.04027 Eigenvalues --- 0.04030 0.05393 0.05431 0.09195 0.09335 Eigenvalues --- 0.12842 0.12907 0.15936 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16907 0.21803 0.21943 Eigenvalues --- 0.22000 0.22037 0.27214 0.31460 0.33682 Eigenvalues --- 0.35275 0.35331 0.35424 0.35837 0.36369 Eigenvalues --- 0.36529 0.36649 0.36757 0.36806 0.37477 Eigenvalues --- 0.62905 0.69578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.28491765D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35962 -0.48449 0.12487 Iteration 1 RMS(Cart)= 0.00612543 RMS(Int)= 0.00001254 Iteration 2 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06341 -0.00003 -0.00012 0.00009 -0.00004 2.06338 R2 2.84162 0.00023 -0.00014 0.00037 0.00023 2.84184 R3 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51994 R4 2.07825 -0.00006 0.00011 -0.00003 0.00008 2.07832 R5 2.07511 -0.00007 -0.00004 0.00000 -0.00005 2.07506 R6 2.92602 0.00000 -0.00044 -0.00033 -0.00077 2.92526 R7 2.05705 0.00000 -0.00016 0.00012 -0.00004 2.05701 R8 2.05374 0.00003 -0.00019 0.00018 -0.00001 2.05372 R9 2.07511 -0.00007 -0.00004 0.00000 -0.00005 2.07506 R10 2.07825 -0.00006 0.00011 -0.00003 0.00008 2.07832 R11 2.84162 0.00023 -0.00014 0.00037 0.00023 2.84184 R12 2.06341 -0.00003 -0.00012 0.00009 -0.00004 2.06338 R13 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51994 R14 2.05374 0.00003 -0.00019 0.00018 -0.00001 2.05372 R15 2.05705 0.00000 -0.00016 0.00012 -0.00004 2.05701 A1 2.02075 -0.00011 0.00004 -0.00038 -0.00033 2.02042 A2 2.07578 0.00011 -0.00045 0.00067 0.00022 2.07600 A3 2.18655 0.00000 0.00041 -0.00027 0.00014 2.18669 A4 1.91696 -0.00001 -0.00011 -0.00045 -0.00056 1.91640 A5 1.91566 -0.00001 -0.00031 0.00010 -0.00021 1.91545 A6 1.96655 -0.00005 0.00095 -0.00078 0.00017 1.96672 A7 1.86098 0.00002 -0.00079 0.00070 -0.00009 1.86089 A8 1.88785 0.00003 0.00001 0.00040 0.00041 1.88826 A9 1.91267 0.00002 0.00016 0.00013 0.00028 1.91296 A10 2.12267 0.00007 0.00005 0.00034 0.00038 2.12306 A11 2.12727 -0.00002 -0.00014 -0.00019 -0.00033 2.12694 A12 2.03324 -0.00005 0.00010 -0.00016 -0.00006 2.03318 A13 1.91267 0.00002 0.00016 0.00013 0.00028 1.91296 A14 1.88785 0.00003 0.00001 0.00040 0.00041 1.88826 A15 1.96655 -0.00005 0.00095 -0.00078 0.00017 1.96672 A16 1.86098 0.00002 -0.00079 0.00070 -0.00009 1.86089 A17 1.91566 -0.00001 -0.00031 0.00010 -0.00021 1.91545 A18 1.91696 -0.00001 -0.00011 -0.00045 -0.00056 1.91640 A19 2.02075 -0.00011 0.00004 -0.00038 -0.00033 2.02042 A20 2.18655 0.00000 0.00041 -0.00027 0.00014 2.18669 A21 2.07578 0.00011 -0.00045 0.00067 0.00022 2.07600 A22 2.12727 -0.00002 -0.00014 -0.00019 -0.00033 2.12694 A23 2.12267 0.00007 0.00005 0.00034 0.00038 2.12306 A24 2.03324 -0.00005 0.00010 -0.00016 -0.00006 2.03318 D1 1.03330 0.00002 0.00601 0.00401 0.01003 1.04333 D2 3.07396 0.00003 0.00480 0.00465 0.00946 3.08342 D3 -1.07255 0.00002 0.00544 0.00434 0.00979 -1.06277 D4 -2.12413 0.00004 0.00629 0.00599 0.01228 -2.11185 D5 -0.08346 0.00006 0.00508 0.00663 0.01171 -0.07176 D6 2.05320 0.00005 0.00572 0.00632 0.01203 2.06524 D7 3.14038 0.00000 -0.00077 0.00091 0.00014 3.14052 D8 -0.00638 -0.00001 -0.00003 -0.00032 -0.00035 -0.00674 D9 0.01508 -0.00003 -0.00106 -0.00111 -0.00217 0.01291 D10 -3.13168 -0.00003 -0.00031 -0.00235 -0.00266 -3.13435 D11 1.00325 0.00002 -0.00037 0.00033 -0.00005 1.00320 D12 -1.01914 -0.00003 0.00048 -0.00080 -0.00032 -1.01946 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11920 0.00005 -0.00085 0.00112 0.00027 -1.11893 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01914 0.00003 -0.00048 0.00080 0.00032 1.01946 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11920 -0.00005 0.00085 -0.00112 -0.00027 1.11893 D19 -1.00325 -0.00002 0.00037 -0.00033 0.00005 -1.00320 D20 1.07255 -0.00002 -0.00544 -0.00434 -0.00979 1.06277 D21 -2.05320 -0.00005 -0.00572 -0.00632 -0.01203 -2.06524 D22 -3.07396 -0.00003 -0.00480 -0.00465 -0.00946 -3.08342 D23 0.08346 -0.00006 -0.00508 -0.00663 -0.01171 0.07176 D24 -1.03330 -0.00002 -0.00601 -0.00401 -0.01003 -1.04333 D25 2.12413 -0.00004 -0.00629 -0.00599 -0.01228 2.11185 D26 3.13168 0.00003 0.00031 0.00235 0.00266 3.13435 D27 -0.01508 0.00003 0.00106 0.00111 0.00217 -0.01291 D28 0.00638 0.00001 0.00003 0.00032 0.00035 0.00674 D29 -3.14038 0.00000 0.00077 -0.00091 -0.00014 -3.14052 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016262 0.001800 NO RMS Displacement 0.006124 0.001200 NO Predicted change in Energy=-2.477492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307358 -0.492921 -1.849578 2 1 0 0.244691 -1.583010 -1.847225 3 6 0 0.559125 0.150175 -0.513699 4 1 0 1.511766 -0.211360 -0.099778 5 1 0 0.662858 1.236202 -0.638415 6 6 0 0.145239 0.160370 -3.000721 7 1 0 0.197927 1.246340 -3.053349 8 1 0 -0.040992 -0.361822 -3.935458 9 6 0 -0.559125 -0.150175 0.513699 10 1 0 -0.662858 -1.236202 0.638415 11 1 0 -1.511766 0.211360 0.099778 12 6 0 -0.307358 0.492921 1.849578 13 1 0 -0.244691 1.583010 1.847225 14 6 0 -0.145239 -0.160370 3.000721 15 1 0 0.040992 0.361822 3.935458 16 1 0 -0.197927 -1.246340 3.053349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091891 0.000000 3 C 1.503839 2.209319 0.000000 4 H 2.142819 2.557435 1.099801 0.000000 5 H 2.140832 3.095810 1.098075 1.762445 0.000000 6 C 1.333493 2.092801 2.521247 3.228166 2.646854 7 H 2.118034 3.076059 2.789599 3.546074 2.459302 8 H 2.118827 2.435904 3.511512 4.140789 3.730894 9 C 2.540343 2.876299 1.547979 2.160714 2.177763 10 H 2.771984 2.668769 2.177763 2.514800 3.082304 11 H 2.757754 3.177377 2.160714 3.059454 2.514800 12 C 3.877307 4.275581 2.540343 2.757754 2.771984 13 H 4.275581 4.890004 2.876299 3.177377 2.668769 14 C 4.882708 5.067399 3.597737 3.515872 3.980797 15 H 5.853902 6.104366 4.484222 4.332994 4.698039 16 H 4.986145 4.932026 3.904768 3.733154 4.531345 6 7 8 9 10 6 C 0.000000 7 H 1.088520 0.000000 8 H 1.086783 1.849698 0.000000 9 C 3.597737 3.904768 4.484222 0.000000 10 H 3.980797 4.531345 4.698039 1.098075 0.000000 11 H 3.515872 3.733154 4.332994 1.099801 1.762445 12 C 4.882708 4.986145 5.853902 1.503839 2.140832 13 H 5.067399 4.932026 6.104366 2.209319 3.095810 14 C 6.017023 6.224818 6.939887 2.521247 2.646854 15 H 6.939887 7.046305 7.904536 3.511512 3.730894 16 H 6.224818 6.607716 7.046305 2.789599 2.459302 11 12 13 14 15 11 H 0.000000 12 C 2.142819 0.000000 13 H 2.557435 1.091891 0.000000 14 C 3.228166 1.333493 2.092801 0.000000 15 H 4.140789 2.118827 2.435904 1.086783 0.000000 16 H 3.546074 2.118034 3.076059 1.088520 1.849698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307358 -0.492921 -1.849578 2 1 0 0.244691 -1.583010 -1.847225 3 6 0 0.559125 0.150175 -0.513699 4 1 0 1.511766 -0.211360 -0.099778 5 1 0 0.662858 1.236202 -0.638415 6 6 0 0.145239 0.160370 -3.000721 7 1 0 0.197927 1.246340 -3.053349 8 1 0 -0.040992 -0.361822 -3.935458 9 6 0 -0.559125 -0.150175 0.513699 10 1 0 -0.662858 -1.236202 0.638415 11 1 0 -1.511766 0.211360 0.099778 12 6 0 -0.307358 0.492921 1.849578 13 1 0 -0.244691 1.583010 1.847225 14 6 0 -0.145239 -0.160370 3.000721 15 1 0 0.040992 0.361822 3.935458 16 1 0 -0.197927 -1.246340 3.053349 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2531322 1.3356114 1.3153663 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5125756350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611729294 A.U. after 8 cycles Convg = 0.4961D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028558 -0.000130222 -0.000229450 2 1 -0.000009606 0.000017512 0.000081183 3 6 0.000212689 0.000185535 0.000195307 4 1 -0.000051268 -0.000012890 -0.000035331 5 1 -0.000060079 -0.000049783 -0.000018323 6 6 0.000065968 0.000044204 0.000036128 7 1 -0.000019028 0.000004639 -0.000027302 8 1 -0.000016355 0.000005919 -0.000044432 9 6 -0.000212689 -0.000185535 -0.000195307 10 1 0.000060079 0.000049783 0.000018323 11 1 0.000051268 0.000012890 0.000035331 12 6 0.000028558 0.000130222 0.000229450 13 1 0.000009606 -0.000017512 -0.000081183 14 6 -0.000065968 -0.000044204 -0.000036128 15 1 0.000016355 -0.000005919 0.000044432 16 1 0.000019028 -0.000004639 0.000027302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229450 RMS 0.000095022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195718 RMS 0.000046484 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-06 DEPred=-2.48D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.6832D-01 1.1478D-01 Trust test= 1.49D+00 RLast= 3.83D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00648 0.01704 0.01753 Eigenvalues --- 0.03143 0.03198 0.03198 0.03303 0.04026 Eigenvalues --- 0.04027 0.05322 0.05391 0.09204 0.09338 Eigenvalues --- 0.12843 0.12904 0.15968 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16151 0.21767 0.21943 Eigenvalues --- 0.22000 0.22061 0.27541 0.31460 0.32469 Eigenvalues --- 0.35107 0.35331 0.35424 0.35450 0.36369 Eigenvalues --- 0.36419 0.36649 0.36707 0.36806 0.37786 Eigenvalues --- 0.62905 0.68532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.27046475D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47966 -0.42437 -0.16633 0.11105 Iteration 1 RMS(Cart)= 0.00297592 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06338 -0.00002 -0.00009 0.00003 -0.00006 2.06332 R2 2.84184 0.00020 0.00062 0.00013 0.00074 2.84259 R3 2.51994 0.00006 0.00031 -0.00028 0.00002 2.51996 R4 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R5 2.07506 -0.00005 -0.00019 0.00000 -0.00018 2.07488 R6 2.92526 0.00009 0.00007 0.00009 0.00016 2.92542 R7 2.05701 0.00000 -0.00002 0.00001 -0.00001 2.05700 R8 2.05372 0.00004 0.00004 0.00008 0.00011 2.05384 R9 2.07506 -0.00005 -0.00019 0.00000 -0.00018 2.07488 R10 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R11 2.84184 0.00020 0.00062 0.00013 0.00074 2.84259 R12 2.06338 -0.00002 -0.00009 0.00003 -0.00006 2.06332 R13 2.51994 0.00006 0.00031 -0.00028 0.00002 2.51996 R14 2.05372 0.00004 0.00004 0.00008 0.00011 2.05384 R15 2.05701 0.00000 -0.00002 0.00001 -0.00001 2.05700 A1 2.02042 -0.00008 -0.00058 -0.00004 -0.00063 2.01979 A2 2.07600 0.00008 0.00047 0.00013 0.00061 2.07660 A3 2.18669 0.00000 0.00012 -0.00010 0.00002 2.18671 A4 1.91640 -0.00001 -0.00018 -0.00023 -0.00042 1.91598 A5 1.91545 -0.00001 -0.00027 0.00007 -0.00019 1.91526 A6 1.96672 -0.00001 -0.00006 -0.00011 -0.00017 1.96656 A7 1.86089 0.00003 0.00031 0.00026 0.00057 1.86146 A8 1.88826 0.00000 0.00008 0.00007 0.00015 1.88841 A9 1.91296 0.00000 0.00013 -0.00004 0.00010 1.91305 A10 2.12306 0.00002 0.00034 -0.00011 0.00023 2.12328 A11 2.12694 0.00002 -0.00008 0.00013 0.00005 2.12699 A12 2.03318 -0.00004 -0.00026 -0.00001 -0.00028 2.03290 A13 1.91296 0.00000 0.00013 -0.00004 0.00010 1.91305 A14 1.88826 0.00000 0.00008 0.00007 0.00015 1.88841 A15 1.96672 -0.00001 -0.00006 -0.00011 -0.00017 1.96656 A16 1.86089 0.00003 0.00031 0.00026 0.00057 1.86146 A17 1.91545 -0.00001 -0.00027 0.00007 -0.00019 1.91526 A18 1.91640 -0.00001 -0.00018 -0.00023 -0.00042 1.91598 A19 2.02042 -0.00008 -0.00058 -0.00004 -0.00063 2.01979 A20 2.18669 0.00000 0.00012 -0.00010 0.00002 2.18671 A21 2.07600 0.00008 0.00047 0.00013 0.00061 2.07660 A22 2.12694 0.00002 -0.00008 0.00013 0.00005 2.12699 A23 2.12306 0.00002 0.00034 -0.00011 0.00023 2.12328 A24 2.03318 -0.00004 -0.00026 -0.00001 -0.00028 2.03290 D1 1.04333 0.00001 0.00413 0.00126 0.00539 1.04871 D2 3.08342 0.00003 0.00425 0.00147 0.00572 3.08915 D3 -1.06277 0.00002 0.00419 0.00141 0.00560 -1.05717 D4 -2.11185 0.00000 0.00494 0.00035 0.00529 -2.10656 D5 -0.07176 0.00002 0.00506 0.00057 0.00563 -0.06613 D6 2.06524 0.00001 0.00501 0.00050 0.00550 2.07074 D7 3.14052 -0.00002 -0.00009 -0.00075 -0.00084 3.13969 D8 -0.00674 0.00001 0.00005 0.00006 0.00011 -0.00662 D9 0.01291 -0.00001 -0.00091 0.00018 -0.00073 0.01218 D10 -3.13435 0.00002 -0.00077 0.00100 0.00022 -3.13413 D11 1.00320 0.00002 0.00028 0.00001 0.00029 1.00349 D12 -1.01946 -0.00002 -0.00021 -0.00032 -0.00053 -1.01999 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11893 0.00003 0.00049 0.00032 0.00081 -1.11812 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01946 0.00002 0.00021 0.00032 0.00053 1.01999 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11893 -0.00003 -0.00049 -0.00032 -0.00081 1.11812 D19 -1.00320 -0.00002 -0.00028 -0.00001 -0.00029 -1.00349 D20 1.06277 -0.00002 -0.00419 -0.00141 -0.00560 1.05717 D21 -2.06524 -0.00001 -0.00501 -0.00050 -0.00550 -2.07074 D22 -3.08342 -0.00003 -0.00425 -0.00147 -0.00572 -3.08915 D23 0.07176 -0.00002 -0.00506 -0.00057 -0.00563 0.06613 D24 -1.04333 -0.00001 -0.00413 -0.00126 -0.00539 -1.04871 D25 2.11185 0.00000 -0.00494 -0.00035 -0.00529 2.10656 D26 3.13435 -0.00002 0.00077 -0.00100 -0.00022 3.13413 D27 -0.01291 0.00001 0.00091 -0.00018 0.00073 -0.01218 D28 0.00674 -0.00001 -0.00005 -0.00006 -0.00011 0.00662 D29 -3.14052 0.00002 0.00009 0.00075 0.00084 -3.13969 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007983 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-7.400251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305967 -0.492201 -1.850319 2 1 0 0.240467 -1.582087 -1.846399 3 6 0 0.558169 0.151555 -0.514396 4 1 0 1.512085 -0.208236 -0.102106 5 1 0 0.659092 1.237719 -0.639365 6 6 0 0.146681 0.160502 -3.002206 7 1 0 0.201548 1.246308 -3.055864 8 1 0 -0.040209 -0.361993 -3.936712 9 6 0 -0.558169 -0.151555 0.514396 10 1 0 -0.659092 -1.237719 0.639365 11 1 0 -1.512085 0.208236 0.102106 12 6 0 -0.305967 0.492201 1.850319 13 1 0 -0.240467 1.582087 1.846399 14 6 0 -0.146681 -0.160502 3.002206 15 1 0 0.040209 0.361993 3.936712 16 1 0 -0.201548 -1.246308 3.055864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091860 0.000000 3 C 1.504233 2.209227 0.000000 4 H 2.142803 2.558718 1.099722 0.000000 5 H 2.140965 3.095721 1.097978 1.762677 0.000000 6 C 1.333506 2.093156 2.521627 3.226589 2.646882 7 H 2.118173 3.076384 2.790111 3.543711 2.459449 8 H 2.118921 2.436558 3.511984 4.139741 3.731032 9 C 2.540600 2.873604 1.548064 2.160843 2.177837 10 H 2.772303 2.665862 2.177837 2.514682 3.082297 11 H 2.758240 3.173857 2.160843 3.059535 2.514682 12 C 3.877916 4.273990 2.540600 2.758240 2.772303 13 H 4.273990 4.886723 2.873604 3.173857 2.665862 14 C 4.884866 5.067521 3.600095 3.520020 3.983131 15 H 5.855766 6.104419 4.486082 4.336315 4.700041 16 H 4.989677 4.933590 3.908702 3.739908 4.534954 6 7 8 9 10 6 C 0.000000 7 H 1.088515 0.000000 8 H 1.086844 1.849588 0.000000 9 C 3.600095 3.908702 4.486082 0.000000 10 H 3.983131 4.534954 4.700041 1.097978 0.000000 11 H 3.520020 3.739908 4.336315 1.099722 1.762677 12 C 4.884866 4.989677 5.855766 1.504233 2.140965 13 H 5.067521 4.933590 6.104419 2.209227 3.095721 14 C 6.020139 6.229012 6.942659 2.521627 2.646882 15 H 6.942659 7.050118 7.907049 3.511984 3.731032 16 H 6.229012 6.612779 7.050118 2.790111 2.459449 11 12 13 14 15 11 H 0.000000 12 C 2.142803 0.000000 13 H 2.558718 1.091860 0.000000 14 C 3.226589 1.333506 2.093156 0.000000 15 H 4.139741 2.118921 2.436558 1.086844 0.000000 16 H 3.543711 2.118173 3.076384 1.088515 1.849588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305967 -0.492201 -1.850319 2 1 0 0.240467 -1.582087 -1.846399 3 6 0 0.558169 0.151555 -0.514396 4 1 0 1.512085 -0.208236 -0.102106 5 1 0 0.659092 1.237719 -0.639365 6 6 0 0.146681 0.160502 -3.002206 7 1 0 0.201548 1.246308 -3.055864 8 1 0 -0.040209 -0.361993 -3.936712 9 6 0 -0.558169 -0.151555 0.514396 10 1 0 -0.659092 -1.237719 0.639365 11 1 0 -1.512085 0.208236 0.102106 12 6 0 -0.305967 0.492201 1.850319 13 1 0 -0.240467 1.582087 1.846399 14 6 0 -0.146681 -0.160502 3.002206 15 1 0 0.040209 0.361993 3.936712 16 1 0 -0.201548 -1.246308 3.055864 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2834141 1.3346028 1.3141437 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4821632823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611730129 A.U. after 7 cycles Convg = 0.7703D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023812 0.000007649 -0.000021932 2 1 0.000017000 -0.000002378 0.000009690 3 6 0.000034983 0.000014158 0.000015785 4 1 -0.000002728 0.000004744 0.000009001 5 1 -0.000008895 -0.000003310 -0.000001511 6 6 -0.000006506 -0.000013734 0.000013895 7 1 0.000006339 0.000004782 -0.000002193 8 1 0.000012367 0.000005962 -0.000008467 9 6 -0.000034983 -0.000014158 -0.000015785 10 1 0.000008895 0.000003310 0.000001511 11 1 0.000002728 -0.000004744 -0.000009001 12 6 0.000023812 -0.000007649 0.000021932 13 1 -0.000017000 0.000002378 -0.000009690 14 6 0.000006506 0.000013734 -0.000013895 15 1 -0.000012367 -0.000005962 0.000008467 16 1 -0.000006339 -0.000004782 0.000002193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034983 RMS 0.000013108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015111 RMS 0.000006325 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.35D-07 DEPred=-7.40D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.94D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00233 0.00648 0.01705 0.01769 Eigenvalues --- 0.03142 0.03198 0.03198 0.03349 0.04028 Eigenvalues --- 0.04033 0.04846 0.05392 0.09222 0.09337 Eigenvalues --- 0.12842 0.12929 0.14604 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16093 0.21614 0.21944 Eigenvalues --- 0.22000 0.22050 0.27260 0.30191 0.31460 Eigenvalues --- 0.35052 0.35331 0.35414 0.35424 0.36369 Eigenvalues --- 0.36427 0.36649 0.36709 0.36806 0.37858 Eigenvalues --- 0.62905 0.68089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.39365052D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90271 0.19653 -0.13123 0.02808 0.00391 Iteration 1 RMS(Cart)= 0.00008325 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.29D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R2 2.84259 0.00001 0.00005 0.00002 0.00007 2.84265 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R5 2.07488 -0.00001 -0.00001 -0.00002 -0.00002 2.07485 R6 2.92542 0.00000 0.00003 0.00001 0.00003 2.92545 R7 2.05700 0.00000 0.00001 0.00000 0.00001 2.05701 R8 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R9 2.07488 -0.00001 -0.00001 -0.00002 -0.00002 2.07485 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.84259 0.00001 0.00005 0.00002 0.00007 2.84265 R12 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05700 0.00000 0.00001 0.00000 0.00001 2.05701 A1 2.01979 -0.00001 -0.00005 -0.00003 -0.00008 2.01971 A2 2.07660 0.00001 0.00007 0.00002 0.00009 2.07669 A3 2.18671 0.00000 -0.00003 0.00002 -0.00001 2.18671 A4 1.91598 0.00001 0.00001 0.00007 0.00008 1.91607 A5 1.91526 0.00000 0.00001 -0.00003 -0.00003 1.91523 A6 1.96656 -0.00002 -0.00010 0.00000 -0.00010 1.96646 A7 1.86146 0.00000 0.00008 0.00000 0.00008 1.86154 A8 1.88841 0.00000 0.00001 -0.00002 -0.00002 1.88840 A9 1.91305 0.00000 0.00000 -0.00002 -0.00002 1.91304 A10 2.12328 0.00000 0.00004 -0.00006 -0.00003 2.12326 A11 2.12699 0.00001 -0.00001 0.00009 0.00008 2.12707 A12 2.03290 -0.00001 -0.00003 -0.00003 -0.00005 2.03285 A13 1.91305 0.00000 0.00000 -0.00002 -0.00002 1.91304 A14 1.88841 0.00000 0.00001 -0.00002 -0.00002 1.88840 A15 1.96656 -0.00002 -0.00010 0.00000 -0.00010 1.96646 A16 1.86146 0.00000 0.00008 0.00000 0.00008 1.86154 A17 1.91526 0.00000 0.00001 -0.00003 -0.00003 1.91523 A18 1.91598 0.00001 0.00001 0.00007 0.00008 1.91607 A19 2.01979 -0.00001 -0.00005 -0.00003 -0.00008 2.01971 A20 2.18671 0.00000 -0.00003 0.00002 -0.00001 2.18671 A21 2.07660 0.00001 0.00007 0.00002 0.00009 2.07669 A22 2.12699 0.00001 -0.00001 0.00009 0.00008 2.12707 A23 2.12328 0.00000 0.00004 -0.00006 -0.00003 2.12326 A24 2.03290 -0.00001 -0.00003 -0.00003 -0.00005 2.03285 D1 1.04871 -0.00001 -0.00033 0.00002 -0.00031 1.04841 D2 3.08915 0.00000 -0.00021 0.00004 -0.00017 3.08897 D3 -1.05717 0.00000 -0.00028 0.00000 -0.00028 -1.05745 D4 -2.10656 0.00000 -0.00017 0.00006 -0.00010 -2.10666 D5 -0.06613 0.00001 -0.00006 0.00009 0.00003 -0.06610 D6 2.07074 0.00000 -0.00012 0.00004 -0.00008 2.07066 D7 3.13969 0.00001 0.00016 0.00009 0.00025 3.13994 D8 -0.00662 0.00000 -0.00001 0.00001 0.00000 -0.00662 D9 0.01218 0.00000 0.00000 0.00005 0.00005 0.01223 D10 -3.13413 -0.00001 -0.00017 -0.00004 -0.00021 -3.13433 D11 1.00349 0.00001 0.00006 0.00005 0.00011 1.00360 D12 -1.01999 0.00000 -0.00004 0.00008 0.00003 -1.01995 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11812 0.00000 0.00010 -0.00002 0.00008 -1.11804 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01999 0.00000 0.00004 -0.00008 -0.00003 1.01995 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11812 0.00000 -0.00010 0.00002 -0.00008 1.11804 D19 -1.00349 -0.00001 -0.00006 -0.00005 -0.00011 -1.00360 D20 1.05717 0.00000 0.00028 0.00000 0.00028 1.05745 D21 -2.07074 0.00000 0.00012 -0.00004 0.00008 -2.07066 D22 -3.08915 0.00000 0.00021 -0.00004 0.00017 -3.08897 D23 0.06613 -0.00001 0.00006 -0.00009 -0.00003 0.06610 D24 -1.04871 0.00001 0.00033 -0.00002 0.00031 -1.04841 D25 2.10656 0.00000 0.00017 -0.00006 0.00010 2.10666 D26 3.13413 0.00001 0.00017 0.00004 0.00021 3.13433 D27 -0.01218 0.00000 0.00000 -0.00005 -0.00005 -0.01223 D28 0.00662 0.00000 0.00001 -0.00001 0.00000 0.00662 D29 -3.13969 -0.00001 -0.00016 -0.00009 -0.00025 -3.13994 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.557146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.098 -DE/DX = 0.0 ! ! R6 R(3,9) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7254 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.9807 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2894 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7778 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.736 -DE/DX = 0.0 ! ! A6 A(1,3,9) 112.6753 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6536 -DE/DX = 0.0 ! ! A8 A(4,3,9) 108.198 -DE/DX = 0.0 ! ! A9 A(5,3,9) 109.61 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.6552 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8678 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4766 -DE/DX = 0.0 ! ! A13 A(3,9,10) 109.61 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.198 -DE/DX = 0.0 ! ! A15 A(3,9,12) 112.6753 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6536 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.736 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7778 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7254 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2894 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9807 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8678 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6552 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4766 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 60.0869 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.995 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -60.5714 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -120.6969 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -3.7888 -DE/DX = 0.0 ! ! D6 D(6,1,3,9) 118.6448 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 179.8907 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.3794 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 0.6979 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -179.5722 -DE/DX = 0.0 ! ! D11 D(1,3,9,10) 57.4956 -DE/DX = 0.0 ! ! D12 D(1,3,9,11) -58.4409 -DE/DX = 0.0 ! ! D13 D(1,3,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,9,10) -64.0635 -DE/DX = 0.0 ! ! D15 D(4,3,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,9,12) 58.4409 -DE/DX = 0.0 ! ! D17 D(5,3,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,9,11) 64.0635 -DE/DX = 0.0 ! ! D19 D(5,3,9,12) -57.4956 -DE/DX = 0.0 ! ! D20 D(3,9,12,13) 60.5714 -DE/DX = 0.0 ! ! D21 D(3,9,12,14) -118.6448 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.995 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.7888 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0869 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.6969 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.5722 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.6979 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.3794 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305967 -0.492201 -1.850319 2 1 0 0.240467 -1.582087 -1.846399 3 6 0 0.558169 0.151555 -0.514396 4 1 0 1.512085 -0.208236 -0.102106 5 1 0 0.659092 1.237719 -0.639365 6 6 0 0.146681 0.160502 -3.002206 7 1 0 0.201548 1.246308 -3.055864 8 1 0 -0.040209 -0.361993 -3.936712 9 6 0 -0.558169 -0.151555 0.514396 10 1 0 -0.659092 -1.237719 0.639365 11 1 0 -1.512085 0.208236 0.102106 12 6 0 -0.305967 0.492201 1.850319 13 1 0 -0.240467 1.582087 1.846399 14 6 0 -0.146681 -0.160502 3.002206 15 1 0 0.040209 0.361993 3.936712 16 1 0 -0.201548 -1.246308 3.055864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091860 0.000000 3 C 1.504233 2.209227 0.000000 4 H 2.142803 2.558718 1.099722 0.000000 5 H 2.140965 3.095721 1.097978 1.762677 0.000000 6 C 1.333506 2.093156 2.521627 3.226589 2.646882 7 H 2.118173 3.076384 2.790111 3.543711 2.459449 8 H 2.118921 2.436558 3.511984 4.139741 3.731032 9 C 2.540600 2.873604 1.548064 2.160843 2.177837 10 H 2.772303 2.665862 2.177837 2.514682 3.082297 11 H 2.758240 3.173857 2.160843 3.059535 2.514682 12 C 3.877916 4.273990 2.540600 2.758240 2.772303 13 H 4.273990 4.886723 2.873604 3.173857 2.665862 14 C 4.884866 5.067521 3.600095 3.520020 3.983131 15 H 5.855766 6.104419 4.486082 4.336315 4.700041 16 H 4.989677 4.933590 3.908702 3.739908 4.534954 6 7 8 9 10 6 C 0.000000 7 H 1.088515 0.000000 8 H 1.086844 1.849588 0.000000 9 C 3.600095 3.908702 4.486082 0.000000 10 H 3.983131 4.534954 4.700041 1.097978 0.000000 11 H 3.520020 3.739908 4.336315 1.099722 1.762677 12 C 4.884866 4.989677 5.855766 1.504233 2.140965 13 H 5.067521 4.933590 6.104419 2.209227 3.095721 14 C 6.020139 6.229012 6.942659 2.521627 2.646882 15 H 6.942659 7.050118 7.907049 3.511984 3.731032 16 H 6.229012 6.612779 7.050118 2.790111 2.459449 11 12 13 14 15 11 H 0.000000 12 C 2.142803 0.000000 13 H 2.558718 1.091860 0.000000 14 C 3.226589 1.333506 2.093156 0.000000 15 H 4.139741 2.118921 2.436558 1.086844 0.000000 16 H 3.543711 2.118173 3.076384 1.088515 1.849588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305967 -0.492201 -1.850319 2 1 0 0.240467 -1.582087 -1.846399 3 6 0 0.558169 0.151555 -0.514396 4 1 0 1.512085 -0.208236 -0.102106 5 1 0 0.659092 1.237719 -0.639365 6 6 0 0.146681 0.160502 -3.002206 7 1 0 0.201548 1.246308 -3.055864 8 1 0 -0.040209 -0.361993 -3.936712 9 6 0 -0.558169 -0.151555 0.514396 10 1 0 -0.659092 -1.237719 0.639365 11 1 0 -1.512085 0.208236 0.102106 12 6 0 -0.305967 0.492201 1.850319 13 1 0 -0.240467 1.582087 1.846399 14 6 0 -0.146681 -0.160502 3.002206 15 1 0 0.040209 0.361993 3.936712 16 1 0 -0.201548 -1.246308 3.055864 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2834141 1.3346028 1.3141437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70914 -0.63050 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47483 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40104 -0.39952 -0.38020 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32900 -0.25909 -0.24666 Alpha virt. eigenvalues -- 0.01996 0.02738 0.10999 0.11369 0.12808 Alpha virt. eigenvalues -- 0.14703 0.15081 0.15793 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20593 0.24367 0.29683 0.31243 Alpha virt. eigenvalues -- 0.37520 0.37741 0.48793 0.51649 0.53036 Alpha virt. eigenvalues -- 0.53185 0.54843 0.58049 0.60557 0.60763 Alpha virt. eigenvalues -- 0.65085 0.66975 0.67847 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76281 0.79370 0.83501 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87550 0.90044 0.90132 0.93154 Alpha virt. eigenvalues -- 0.93337 0.95927 0.96570 0.99382 1.10444 Alpha virt. eigenvalues -- 1.17500 1.18912 1.30448 1.30948 1.33658 Alpha virt. eigenvalues -- 1.37831 1.47347 1.48768 1.60943 1.62181 Alpha virt. eigenvalues -- 1.67714 1.71119 1.75448 1.85546 1.90206 Alpha virt. eigenvalues -- 1.91166 1.94122 1.98926 1.99916 2.01716 Alpha virt. eigenvalues -- 2.08915 2.13629 2.20150 2.23351 2.25381 Alpha virt. eigenvalues -- 2.34883 2.35739 2.41829 2.46355 2.51957 Alpha virt. eigenvalues -- 2.59873 2.61705 2.78471 2.78804 2.85126 Alpha virt. eigenvalues -- 2.93629 4.10561 4.12829 4.18611 4.32141 Alpha virt. eigenvalues -- 4.39379 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770397 0.367099 0.388368 -0.032411 -0.037945 0.684986 2 H 0.367099 0.610153 -0.056907 -0.001945 0.005400 -0.047489 3 C 0.388368 -0.056907 5.054497 0.363119 0.367803 -0.032342 4 H -0.032411 -0.001945 0.363119 0.596255 -0.035496 0.000808 5 H -0.037945 0.005400 0.367803 -0.035496 0.597700 -0.006771 6 C 0.684986 -0.047489 -0.032342 0.000808 -0.006771 5.007064 7 H -0.035262 0.006120 -0.012411 0.000154 0.007091 0.368714 8 H -0.024697 -0.008202 0.004903 -0.000207 0.000054 0.365376 9 C -0.041008 -0.002111 0.351912 -0.043994 -0.038450 -0.001586 10 H -0.002068 0.004045 -0.038450 -0.004590 0.005350 0.000083 11 H 0.000500 -0.000168 -0.043994 0.006298 -0.004590 0.001646 12 C 0.003957 0.000030 -0.041008 0.000500 -0.002068 -0.000045 13 H 0.000030 0.000006 -0.002111 -0.000168 0.004045 0.000000 14 C -0.000045 0.000000 -0.001586 0.001646 0.000083 -0.000001 15 H 0.000002 0.000000 -0.000103 -0.000051 0.000005 0.000000 16 H -0.000008 0.000000 0.000191 0.000065 0.000020 0.000000 7 8 9 10 11 12 1 C -0.035262 -0.024697 -0.041008 -0.002068 0.000500 0.003957 2 H 0.006120 -0.008202 -0.002111 0.004045 -0.000168 0.000030 3 C -0.012411 0.004903 0.351912 -0.038450 -0.043994 -0.041008 4 H 0.000154 -0.000207 -0.043994 -0.004590 0.006298 0.000500 5 H 0.007091 0.000054 -0.038450 0.005350 -0.004590 -0.002068 6 C 0.368714 0.365376 -0.001586 0.000083 0.001646 -0.000045 7 H 0.574890 -0.043776 0.000191 0.000020 0.000065 -0.000008 8 H -0.043776 0.568442 -0.000103 0.000005 -0.000051 0.000002 9 C 0.000191 -0.000103 5.054497 0.367803 0.363119 0.388368 10 H 0.000020 0.000005 0.367803 0.597700 -0.035496 -0.037945 11 H 0.000065 -0.000051 0.363119 -0.035496 0.596255 -0.032411 12 C -0.000008 0.000002 0.388368 -0.037945 -0.032411 4.770397 13 H 0.000000 0.000000 -0.056907 0.005400 -0.001945 0.367099 14 C 0.000000 0.000000 -0.032342 -0.006771 0.000808 0.684986 15 H 0.000000 0.000000 0.004903 0.000054 -0.000207 -0.024697 16 H 0.000000 0.000000 -0.012411 0.007091 0.000154 -0.035262 13 14 15 16 1 C 0.000030 -0.000045 0.000002 -0.000008 2 H 0.000006 0.000000 0.000000 0.000000 3 C -0.002111 -0.001586 -0.000103 0.000191 4 H -0.000168 0.001646 -0.000051 0.000065 5 H 0.004045 0.000083 0.000005 0.000020 6 C 0.000000 -0.000001 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.056907 -0.032342 0.004903 -0.012411 10 H 0.005400 -0.006771 0.000054 0.007091 11 H -0.001945 0.000808 -0.000207 0.000154 12 C 0.367099 0.684986 -0.024697 -0.035262 13 H 0.610153 -0.047489 -0.008202 0.006120 14 C -0.047489 5.007064 0.365376 0.368714 15 H -0.008202 0.365376 0.568442 -0.043776 16 H 0.006120 0.368714 -0.043776 0.574890 Mulliken atomic charges: 1 1 C -0.041894 2 H 0.123969 3 C -0.301881 4 H 0.150015 5 H 0.137770 6 C -0.340443 7 H 0.134211 8 H 0.138254 9 C -0.301881 10 H 0.137770 11 H 0.150015 12 C -0.041894 13 H 0.123969 14 C -0.340443 15 H 0.138254 16 H 0.134211 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082074 3 C -0.014096 6 C -0.067978 9 C -0.014096 12 C 0.082074 14 C -0.067978 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.3698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7657 YY= -35.7618 ZZ= -38.1909 XY= 0.0662 XZ= 0.9319 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5263 YY= 2.4777 ZZ= 0.0486 XY= 0.0662 XZ= 0.9319 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8312 YYYY= -100.4934 ZZZZ= -1022.0970 XXXY= -1.5346 XXXZ= 51.6495 YYYX= -0.0426 YYYZ= -10.0628 ZZZX= 62.5482 ZZZY= -2.6621 XXYY= -34.6779 XXZZ= -219.2471 YYZZ= -185.7616 XXYZ= -3.9778 YYXZ= 14.4468 ZZXY= 2.8082 N-N= 2.114821632823D+02 E-N=-9.649307225686D+02 KE= 2.322229849435D+02 Symmetry AG KE= 1.176807198293D+02 Symmetry AU KE= 1.145422651142D+02 1|1|UNPC-CHWS-103|FOpt|RB3LYP|6-31G(d)|C6H10|DL2310|26-Nov-2012|0||# o pt b3lyp/6-31g(d) geom=connectivity||anti2_6-31Gd||0,1|C,0.3059671198, -0.4922007569,-1.8503190255|H,0.2404668428,-1.582087174,-1.8463994142| C,0.5581693681,0.1515552699,-0.514396272|H,1.5120851603,-0.2082357273, -0.1021062058|H,0.6590923808,1.2377192968,-0.6393647478|C,0.1466811222 ,0.1605020851,-3.0022062278|H,0.2015479907,1.2463084889,-3.055863917|H ,-0.0402089435,-0.3619933363,-3.9367118444|C,-0.5581693681,-0.15155526 99,0.514396272|H,-0.6590923808,-1.2377192968,0.6393647478|H,-1.5120851 603,0.2082357273,0.1021062058|C,-0.3059671198,0.4922007569,1.850319025 5|H,-0.2404668428,1.582087174,1.8463994142|C,-0.1466811222,-0.16050208 51,3.0022062278|H,0.0402089435,0.3619933363,3.9367118444|H,-0.20154799 07,-1.2463084889,3.055863917||Version=EM64W-G09RevC.01|State=1-AG|HF=- 234.6117301|RMSD=7.703e-009|RMSF=1.311e-005|Dipole=0.,0.,0.|Quadrupole =-1.8782187,1.8421103,0.0361084,0.0491947,0.6928261,-0.0018186|PG=CI [ X(C6H10)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:34:47 2012.